1-{5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 647623
• 分子式: C11H12N4O3
• 平均质量: 248.23798
• 单一同位素质量: 248.09094026
• SMILES: n1c(c2cc(n[nH]2)C(=O)C)onc1C1COCC1
• Canonical SMILES: CC(=O)c1n[nH]c(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C11H12N4O3/c1-6(16)8-4-9(14-13-8)11-12-10(15-18-11)7-2-3-17-5-7/h4,7H,2-3,5H2,1H3,(H,13,14)
• InChIKey: HINWDYMSLRUJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-{5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 7.589777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42480555
• LogD (pH = 7.4): 0.2196161
• Log P: 0.42822406
• 摩尔折射率: 73.9915 cm^3
• 极化性: 23.631886 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.85
• LOG S: -1.59
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 3